Density functional theory study of carbon monoxide adsorption on transition metal doped armchair graphene nanoribbon

Deji, R.; Verma, Akarsh; Kaur, Navjot; Choudhary, B.C.; Sharma, Ramesh K.

doi:10.1016/j.matpr.2021.11.078

Cited by 38 publications

(7 citation statements)

References 21 publications

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“…S7. † The adsorption energies of Fecl 3 and AgCl were calculated using the following equation: 64,65 E ads ¼ E ðBi2O2SeþionsaltÞ À E ðBi2O2SeÞ À E ðionsaltÞ ð9Þ…”

Section: Optical Propertiesmentioning

confidence: 99%

Two-dimensional bismuth oxyselenide quantum dots as nanosensors for selective metal ion detection over a wide dynamic range: sensing mechanism and selectivity

et al. 2023

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“…S7. † The adsorption energies of Fecl 3 and AgCl were calculated using the following equation: 64,65 E ads ¼ E ðBi2O2SeþionsaltÞ À E ðBi2O2SeÞ À E ðionsaltÞ ð9Þ…”

Section: Optical Propertiesmentioning

confidence: 99%

Two-dimensional bismuth oxyselenide quantum dots as nanosensors for selective metal ion detection over a wide dynamic range: sensing mechanism and selectivity

et al. 2023

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“…A similar report by Gi et al show that after Mn doping in graphene the adsorption energy increases as compared to pristine graphene [12]. Deji et al has also investigated osmium-doped armchair graphene nanoribbon (AGNR) for CO gas sensing [13]. They reported the adsorption energy of −0.22 eV for pristine AGNR and for osmium doped AGNR configurations the value lies in a range of −5.66 to −9.53 eV.…”

Section: Introductionmentioning

confidence: 77%

DFT based study of transition metals (Au,Ag,Pd& Pt) doped graphitic carbon nitride (gCN) monolayer as a CO gas sensor

et al. 2022

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In the present study, we explored the sensing behavior of pristine gCN and transition metal (Au, Ag, Pd and Pt) doped gCN monolayer for CO gas molecule using DFT calculations. Structural and electronic properties such as adsorption energy, band structure and density of states (DOS) have been investigated. An increase of 17.03%, 15.08%, 2.24% and 4.99% is observed for Au, Ag, Pd and Pt doped gCN as compared to pristine gCN towards CO gases. Moreover the band gap also decreases considerably after doping transition metals in it which futher reduces after introduction of CO gas. DOS value also increases. The study revealed that the sensing performance of gCN is enhanced by doping the pristine form with the transition metals (Au, Ag and Pt) and hence doped gCN can be a favorable material for CO gas sensing.

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“…[20][21][22] Graphite is a naturally occurring form of carbon that consists of stacks of graphene sheets. [23][24][25][26][27][28][29][30][31][32][33][34] The graphene sheets are composed of carbon atoms that are bonded in a hexagonal pattern and arranged in a two-dimensional plane. [35][36][37][38][39][40] Each carbon atom in graphene is sp 2 hybridized, meaning it forms three strong, covalent bonds with other carbon atoms and one weak π bond.…”

Section: Introductionmentioning

confidence: 99%

Impact of graphite particle surface modification on the strengthening of cross-linked polyvinyl alcohol composites: A comprehensive investigation

Agrawal

Sharma

Verma

et al. 2023

Proceedings of the Institution of Mechanical Engineers, Part L:

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To reduce the hydrophilicity of polyvinyl alcohol (PVA), various methods are employed. Acid cross-linking is one technique, but it decreases the polymer's strength. To address this, different reinforcements are utilized to enhance the polymer's strength while mitigating the side effects of acid cross-linking. The present research intends to improve the physical, mechanical, and thermal properties of PVA by cross-linking it with fumaric acid and reinforcing it with modified graphite particles. The particles were prepared through oxidative acidic treatment and added in different weight proportions (0.5, 1, 1.5, and 2 wt.%) to the PVA matrix. Water absorption (WA) tests were conducted to affirm the formation of cross-linked bonds, and Fourier transform-infrared spectroscopy was employed to confirm the oxidation of the graphite particles with acid. The composites were examined using scanning electron microscopy, which revealed a robust interfacial adhesion between the modified graphite and cross-linked PVA, resulting in better mechanical characteristics. The highest ultimate tensile strength was observed when using 1.5 wt.% of modified graphite particle reinforcement, resulting in a 31% increase in comparison to pure cross-linked PVA. Moreover, the thermal stability increased from 358°C (PVA alone) to 375°C (composite with 2 wt.% treated graphite particles). Dynamic mechanical analysis revealed an increase in glass transition temperature from 68.2°C to 72.9°C, and activation energy from 604.84 to 1028.21 kJ mol−1 (neat PVA to composite with 1.5 wt.% modified particles). The damping coefficient of the cross-linked composite was 0.257, making it suitable for acoustic damping applications like speakers.

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Density functional theory study of carbon monoxide adsorption on transition metal doped armchair graphene nanoribbon

Cited by 38 publications

References 21 publications

Two-dimensional bismuth oxyselenide quantum dots as nanosensors for selective metal ion detection over a wide dynamic range: sensing mechanism and selectivity

Two-dimensional bismuth oxyselenide quantum dots as nanosensors for selective metal ion detection over a wide dynamic range: sensing mechanism and selectivity

DFT based study of transition metals (Au,Ag,Pd& Pt) doped graphitic carbon nitride (gCN) monolayer as a CO gas sensor

Impact of graphite particle surface modification on the strengthening of cross-linked polyvinyl alcohol composites: A comprehensive investigation

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